2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate

C24H30ClNO6 — CID 71696337

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CCOC(=O)[C@H](N)C(C)C
InChIInChI=1S/C17H15ClO4.C7H15NO2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-4-10-7(9)6(8)5(2)3/h3-10H,1-2H3,(H,20,21);5-6H,4,8H2,1-3H3/t;6-/m.1/s1
InChIKeyCUUYATLOEKAKGI-FCXZQVPUSA-N
MW463.96 g/mol
LogP4.35
Rot. Bonds8

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate

2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 71696337) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
PubChem CID71696337
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CCOC(=O)[C@H](N)C(C)C
InChIInChI=1S/C17H15ClO4.C7H15NO2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-4-10-7(9)6(8)5(2)3/h3-10H,1-2H3,(H,20,21);5-6H,4,8H2,1-3H3/t;6-/m.1/s1
InChIKeyCUUYATLOEKAKGI-FCXZQVPUSA-N
XLogP4.35
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
CID 131878857
CID 131878857
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2,3-dihydroxypropyl)-N-ethyl-2-methylpropanamide
CID 154991211
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
CID 131847127
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
CID 46878787
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate (CID 71696337) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CCOC(=O)[C@H](N)C(C)C.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is CUUYATLOEKAKGI-FCXZQVPUSA-N. The full InChI is InChI=1S/C17H15ClO4.C7H15NO2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-4-10-7(9)6(8)5(2)3/h3-10H,1-2H3,(H,20,21);5-6H,4,8H2,1-3H3/t;6-/m.1/s1.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 463.96 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 71696337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).